def settings_panel(self):
# getMolMap calulation settings. NOTE: should only be called once.
margin = 2
num_angles_slider_text = "Number of Inverse Cone Angles to calculate:"
num_angles_slider_widget = IntSlider(value=1, min=1, max=5)
num_angles_slider = VBox(
children=[HTML(value=num_angles_slider_text), num_angles_slider_widget], margin=margin, width="100%"
)
link((self.model, "num_angles"), (num_angles_slider_widget, "value"))
sub_slider_text = "Subdivision value of the icosphere for numerical calculation:"
sub_slider_widget = IntSlider(value=5, min=1, max=9)
link((self.model, "sub"), (sub_slider_widget, "value"))
sub_slider = VBox(children=[HTML(value=sub_slider_text), sub_slider_widget], margin=margin, width="100%")
# link((sub_slider, 'value'), (i, 'value'))
# print(self.width)
# sub_slider.align = 'center'
# sub_slider.width = '100%'
# sub_slider.border_color = 'black'
# sub_slider.border_width = 2
radius_slider_text = "Cut radius measured from the central atom:"
radius_slider_widget = FloatSlider(value=0, min=0, max=10)
link((self.model, "radius"), (radius_slider_widget, "value"))
radius_slider = VBox(children=[HTML(value=radius_slider_text), radius_slider_widget], margin=margin)
atomradscale_slider_text = "Atomic radius scaling factor:"
atomradscale_slider_widget = FloatSlider(value=1, min=0, max=4)
link((self.model, "rad_scale"), (atomradscale_slider_widget, "value"))
atomradscale_slider = VBox(
children=[HTML(value=atomradscale_slider_text), atomradscale_slider_widget], margin=margin
)
excludeH_button = Checkbox(description="Exclude H from every geometry:")
link((self.model, "excludeH"), (excludeH_button, "value"))
excludeH_button.on_trait_change(self.excludeH_changed, "value")
dont = "Don't exclude any elements"
self.dont = dont
# TODO: Syncronize exclude_list_widget with excludeH button and define an event on the
# model to filter out the `dont` text.
# Alternatevily, separate this option into a checkbox and hide the exclude options
# while the button is selected.
exclude_list_text = "Exclude elements from every geometry:"
exclude_list_widget = SelectMultiple(
options=[dont] + [e.symbol for e in ELEMENTS],
selected_labels=[dont],
color="Black",
font_size=14,
height=120,
)
link((exclude_list_widget, "value"), (self.model, "excludes"))
# The dirty old SelectMultiple widget does not have an .on_trait_change method.
# So we create a new traitlet (excludes_notifier), which has an .on_trait_change method
# because it inherits HasTraits. We link the 'value' trait to excludes_notifier.excludes;
# and we bind the event handler to excludes_notifier.on_trait_change
self.excludes_notifier = ExcludesNotifier()
link((exclude_list_widget, "value"), (self.excludes_notifier, "excludes"))
self.excludes_notifier.on_trait_change(self.excludes_changed)
exclude_list = VBox(children=[HTML(value=exclude_list_text), exclude_list_widget], margin=margin)
atomrad_button = ToggleButtons(
description="Atomic radius type:",
options=["vdwrad", "covrad", "atmrad"],
background_color="AliceBlue",
margin=margin,
)
link((self.model, "rad_type"), (atomrad_button, "value"))
runbutton = Button(
description="Run calculation!",
tooltip="Click here to calculate Buried Volumes and Inverse Cone Angles!",
margin=margin * 3,
border_color="#9acfea",
# border_radius=5,
border_width=3,
font_size=20,
)
runbutton.on_click(self.run_button_clicked)
basic_tab = VBox(children=[atomrad_button, excludeH_button])
sliders = VBox(children=[num_angles_slider, atomradscale_slider, radius_slider, sub_slider])
sliders.width = "100%"
sliders.pack = "center"
advanced_tab = VBox(children=[atomrad_button, sliders, exclude_list])
main_window = Tab(children=[basic_tab, advanced_tab])
main_window.set_title(0, "Basic")
main_window.set_title(1, "Advanced")
return ControlPanel(
title="getMolMap Settings:",
children=[main_window, runbutton],
border_width=2,
border_radius=4,
margin=10,
padding=0,
)
